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US11407721, Example 23

E3L026737
Internal ID: BDB026737
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026737/BDB026737.sdf
Basic Properties
Compound ID
E3L026737
Internal ID
BDB026737
Molecular formula
C23H23Cl2NO4
Molecular weight
448.346000
Exact mass
447.100414
XLogP
5.2780
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 233.00000000 nM
3 activity record(s) imported
InChIKey
FFLUYTXQAXBHJM-NNWRFLSQSA-N
SMILES
O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CCC2)C1=O
Aliases
BDBM562777 (preferred) US11407721, Example 23 (source_name) BDBM562777 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM562777 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562777 Open - 10.7270/Q20P1378
PubChem CID86281639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CCC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026737/BDB026737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026737/BDB026737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026737/BDB026737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026737/BDB026737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026737/BDB026737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562777 IC50 1100 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562777 IC50 1000 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562777 IC50 233 nM Moderate DOI: 10.7270/Q20P1378 1